6TFO

Crystal structure of as isolated three-domain copper-containing nitrite reductase from Hyphomicrobium denitrificans strain 1NES1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-29
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9795
Spacegroup name	P 65 2 2
Unit cell lengths	77.072, 77.072, 754.548
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	66.580 - 2.050
R-factor	0.2297
Rwork	0.227
R-free	0.27890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2dv6
RMSD bond length	0.007
RMSD bond angle	1.511
Data reduction software	DIALS
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP (11.6.04)
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.750	2.090
High resolution limit [Å]	2.050	2.050
Rmerge	0.121	0.926
Rpim	0.084	0.677
Number of reflections	85026	4402
<I/σ(I)>	3.5	0.8
Completeness [%]	98.7	98.2
Redundancy	4.3	4.4
CC(1/2)	0.995	0.610

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	20% (w/v) PEG 1,000, 0.1 M Sodium citrate tribasic dihydrate pH5.5, 0.1 M Lithium sulfate monohydrate